Resmethrin_RR_CONF455_gas

Title:	Resmethrin_RR_CONF455_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445522
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF455_gas
O	1.200860	-1.623375	-1.266722
O	0.733853	0.513210	-1.739784
O	-2.317284	-2.271104	1.446780
C	3.375944	0.932284	-0.086745
C	3.610981	1.170718	-1.546643
C	2.952630	-0.110727	-1.110436
C	4.545417	0.545296	0.785283
C	2.343617	1.765782	0.632385
C	4.965635	1.141214	-2.156977
C	1.522262	-0.336829	-1.412053
C	5.851662	2.134979	-2.079729
C	7.188959	2.050235	-2.750731
C	5.590323	3.408637	-1.335196
C	-0.162567	-1.994689	-1.494018
C	-1.017232	-1.802209	-0.291328
C	-1.455430	-0.578317	0.310587
C	-1.575503	-2.786710	0.451380
C	-2.238328	-0.926058	1.357741
C	-3.027418	-0.128240	2.333181
C	-4.506655	-0.149801	2.028295
C	-5.041636	0.733648	1.096700
C	-5.350570	-1.066816	2.642426
C	-6.392396	0.706689	0.789036
C	-6.703574	-1.098289	2.336099
C	-7.228262	-0.211091	1.408740
H	2.917825	1.876401	-1.998534
H	3.562854	-1.007755	-1.120224
H	5.269240	-0.076109	0.260116
H	4.201923	-0.003709	1.663681
H	5.073686	1.434554	1.135264
H	1.888492	1.206079	1.451663
H	1.547127	2.110531	-0.022390
H	2.821954	2.647156	1.064366
H	5.231264	0.253785	-2.724419
H	7.999691	2.165745	-2.027239
H	7.330159	1.100686	-3.265578
H	7.311218	2.850720	-3.484681
H	6.343140	3.565764	-0.558735
H	5.655172	4.268947	-2.006111
H	4.611095	3.429610	-0.860978
H	-0.125412	-3.050870	-1.760139
H	-0.563848	-1.445403	-2.347255
H	-1.219701	0.422347	-0.010015
H	-1.532922	-3.862118	0.384118
H	-2.656789	0.897880	2.304706
H	-2.849519	-0.493816	3.348231
H	-4.392826	1.449086	0.605065
H	-4.946871	-1.763891	3.366860
H	-6.793653	1.403963	0.065115
H	-7.348720	-1.817570	2.823543
H	-8.283660	-0.232356	1.171063

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.334024
O1	C14	1.431248
O2	C10	1.204808
O3	C18	1.350300
O3	C17	1.344213
C4	C6	1.521516
C4	C7	1.509258
C4	C5	1.497797
C4	C8	1.509161
C5	C6	1.505259
C5	C9	1.486091
C5	H26	1.087501
C6	C10	1.479205
C6	H27	1.084955
C7	H30	1.091941
C7	H29	1.091319
C7	H28	1.088974
C8	H33	1.091895
C8	H32	1.087188
C8	H31	1.091615
C9	H34	1.086315
C9	C11	1.333634
C11	C13	1.498276
C11	C12	1.498596
C12	H37	1.092889
C12	H35	1.092735
C12	H36	1.089334
C13	H38	1.092847
C13	H40	1.088214
C13	H39	1.092916
C14	H42	1.091217
C14	H41	1.089825
C14	C15	1.487940
C15	C16	1.432561
C15	C17	1.353707
C16	H43	1.076885
C16	C18	1.352917
C17	H44	1.078350
C18	C19	1.486829
C19	H45	1.091375
C19	H46	1.093444
C19	C20	1.510484
C20	C21	1.390883
C20	C22	1.389340
C21	H47	1.083749
C21	C23	1.385618
C22	H48	1.083370
C22	C24	1.387605
C23	H49	1.082248
C23	C25	1.387453
C24	H50	1.082211
C24	C25	1.386511
C25	H51	1.082039

Total SCF energy

	Value	Units
Total Energy	-1079.73225854	Eh
Nuclear Repulsion	2049.87417285	Eh
Electronic Energy	-3129.60643140	Eh
One Electron Energy	-5538.10911122	Eh
Two Electron Energy	2408.50267983	Eh
Potential Energy	-2154.64199148	Eh
Kinetic Energy	1074.90973293	Eh
Virial Ratio	2.00448645
Dispersion correction	-0.023190682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.69435	-29.16533	0.52902
y	15.90463	-15.99812	-0.09348
z	-2.07626	2.32632	0.25006
μ [Debye]			1.50619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73225854	Eh
Final Single Point Energy	-1079.75544923
Nuclear Repulsion	2049.87417285	Eh
Dispersion correction	-0.023190682	Eh

Report data

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